Information card for entry 7016577

Structure parameters

• Formula: C36 H44 Er Li N4 O3
• Calculated formula: C36 H44 Er Li N4 O3
• SMILES: [Er]123456789%10([NH]=C%11[N]1=C(N([Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)c1c%11cccc1)c1c(N2)cccc1)([cH]1[cH]3[cH]6[cH]5[cH]41)[cH]1[cH]7[cH]%10[cH]9[cH]81
• Title of publication: Rare-earth metal-mediated addition/cyclization of the 2-cyanobenzoamino anion.
• Authors of publication: Zhang, Jie; Han, Yanan; Chen, Zhenxia; Zhou, Xigeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 36
• Pages of publication: 9098 - 9100
• a: 13.067 ± 0.004 Å
• b: 20.093 ± 0.006 Å
• c: 14.494 ± 0.005 Å
• α: 90°
• β: 115.783 ± 0.004°
• γ: 90°
• Cell volume: 3426.6 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.0441
• Goodness-of-fit parameter for all reflections included in the refinement: 0.78
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No